Accuracy

aa_20_pro-pro r   1355 Pro-pro (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1345 p-NitrophenolC6H5NO3
  1346 TyrosineC9H11NO3
  1347 Dinitrogen trioxideN2O3
  1348 Dinitrogen trioxide (Geo)N2O3
  1349 Barbituric acidC4H4N2O3
  1350 AsparagineC4H8N2O3
  1351 GLY-GLYC4H8N2O3
  1352 GlutamineC5H10N2O3
  1353 ALA-ALAC6H12N2O3
  1354 8-Hydroxy-5-nitroquinolineC9H6N2O3
  1355 Pro-pro (Geo) C10H16N2O3
  1356 PRO-PROC10H16N2O3
  1357 Val-val (Geo)C10H20N2O3
  1358 VAL-VALC10H20N2O3
  1359 Ile-ile (Geo)C12H24N2O3
  1360 ILE-ILEC12H24N2O3
  1361 LEU-LEUC12H24N2O3
  1362 Naphthoquinone dye (Torsion angle) (Geo)C21H20N2O3
  1363 1,3,5-Triazine-2,4,6(1H,3H,5H)-trioneC3H3N3O3
  1364 1,3,5-Trimethyl-s-triazine-2,4,6-trioneC6H9N3O3
  1365 2,4,6-Trimethoxy-s-triazineC6H9N3O3


REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Pro-pro
 <> <><> <><><Phi> <><><> <><><Psi> GR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52627760 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.46518643 +1  110.0100783 +1    0.0000000 +0     2     1     0
  C     1.38495611 +1  119.3533467 +1  -60.5913290 +1     3     2     1
  C     1.52756538 +1  118.7614724 +1  162.7789171 +1     4     3     2
  N     1.48497909 +1  110.5095552 +1  162.7286840 +1     5     4     3
  O     1.21595303 +1  118.5283629 +1  178.7811858 +1     4     3     5
  H     3.35658708 +1   77.3207051 +1  125.1654226 +1     6     5     4
  H     1.76643063 +1   62.7475186 +1  -87.0139936 +1     8     6     5
  H     2.22202405 +1   81.6093988 +1  123.3962647 +1     5     4     6
  H     1.77168549 +1   65.6160964 +1  155.3581275 +1    10     5     4
  H     1.11756693 +1  110.7950242 +1  118.4881131 +1     5     4    10
  H     2.14682088 +1  129.5127371 +1  -20.4259231 +1     6     5     8
  H     1.78455206 +1   63.8245704 +1   82.3886154 +1    13     6     5
  C     1.54084704 +1  109.8183023 +1  115.6378008 +1     2     1     3
  C     1.53934358 +1  105.2711343 +1  -94.7563893 +1    15     2     1
  C     1.47309184 +1  111.5782027 +1  160.2316812 +1     3     2     4
  O     1.20049357 +1  129.0389478 +1  -17.3031609 +1     1     2     3
  H     1.10409638 +1  110.8351724 +1   99.9512288 +1    16    15     2
  H     1.10127820 +1  111.4459740 +1  118.2960795 +1    16    15    19
  H     1.10542081 +1  110.1663693 +1 -119.6759887 +1    15     2    16
  H     1.10267867 +1  112.1997361 +1 -117.9652937 +1    15     2    21
  H     1.12524436 +1  109.0662071 +1  124.1408197 +1     2     1    15
  H     1.10952055 +1  111.6786827 +1 -115.2676776 +1    17     3     2
  H     1.11201916 +1  108.5847972 +1 -118.9057382 +1    17     3    24
  O     1.35584340 +1  109.4143067 +1 -178.2363796 +1     1     2    18
  H     1.02430825 +1  110.5247133 +1 -100.5121301 +1     6     5    13
  H     0.98960599 +1  113.6965756 +1 -177.0670332 +1    26     1     2
  C     1.10591997 +1   40.3222706 +1   33.9323212 +1    10     5    11
  C     1.09938988 +1   28.3230298 +1   19.5904242 +1     8     6     9
  C     1.10446635 +1   40.1917836 +1  -36.2439822 +1    13     6    14